1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea

C24H20N6OS — CID 24894618

IUPAC1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccs5)cnn4c3N)cc2)c1
InChIInChI=1S/C24H20N6OS/c1-15-4-2-5-18(12-15)29-24(31)28-17-9-7-16(8-10-17)19-13-26-23-20(21-6-3-11-32-21)14-27-30(23)22(19)25/h2-14H,25H2,1H3,(H2,28,29,31)
InChIKeyHOOLRZYIAGPNMQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.66
Rot. Bonds4

About 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea

1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 24894618) has the molecular formula C24H20N6OS and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID24894618
Molecular FormulaC24H20N6OS
Molecular Weight440.53 g/mol
Exact Mass440.14
IUPAC Name1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccs5)cnn4c3N)cc2)c1
InChIInChI=1S/C24H20N6OS/c1-15-4-2-5-18(12-15)29-24(31)28-17-9-7-16(8-10-17)19-13-26-23-20(21-6-3-11-32-21)14-27-30(23)22(19)25/h2-14H,25H2,1H3,(H2,28,29,31)
InChIKeyHOOLRZYIAGPNMQ-UHFFFAOYSA-N
XLogP5.66
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea (CID 24894618) is 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cnc4c(-c5cccs5)cnn4c3N)cc2)c1.
What is the InChIKey of 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is HOOLRZYIAGPNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6OS/c1-15-4-2-5-18(12-15)29-24(31)28-17-9-7-16(8-10-17)19-13-26-23-20(21-6-3-11-32-21)14-27-30(23)22(19)25/h2-14H,25H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 440.53 g/mol, XLogP of 5.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-amino-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 24894618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).